1,2-Cyclotridecadiene
C=1=C/CCCCCCCCCCC=1
InChI=1S/C13H22/c1-2-4-6-8-10-12-13-11-9-7-5-3-1/h1,5H,2,4,6-13H2
GXKXSGKUODLRSQ-UHFFFAOYSA-N
CSID:9031345, http://www.chemspider.com/Chemical-Structure.9031345.html (accessed 07:51, Apr 18, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 6.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 251.94 (Adapted Stein & Brown method) Melting Pt (deg C): -2.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.04 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.06913 log Kow used: 6.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12.539 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.45E-001 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.358E-001 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.29 (KowWin est) Log Kaw used: 1.421 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.869 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6627 Biowin2 (Non-Linear Model) : 0.6169 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8051 (weeks ) Biowin4 (Primary Survey Model) : 3.5905 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3913 Biowin6 (MITI Non-Linear Model): 0.4502 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5111 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 1.3642 BioHC Half-Life (days) : 23.1303 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 5.24 Pa (0.0393 mm Hg) Log Koa (Koawin est ): 4.869 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.73E-007 Octanol/air (Koa) model: 1.82E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.07E-005 Mackay model : 4.58E-005 Octanol/air (Koa) model: 1.45E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 70.6020 E-12 cm3/molecule-sec Half-Life = 0.151 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.818 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.633750 E-17 cm3/molecule-sec Half-Life = 1.808 Days (at 7E11 mol/cm3) Half-Life = 43.399 Hrs Fraction sorbed to airborne particulates (phi): 3.32E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6513 Log Koc: 3.814 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.144 (BCF = 1.393e+004) log Kow used: 6.29 (estimated) Volatilization from Water: Henry LC: 0.645 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.364 hours Half-Life from Model Lake : 126.8 hours (5.285 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 99.01 percent Total biodegradation: 0.26 percent Total sludge adsorption: 63.87 percent Total to Air: 34.87 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.223 3.35 1000 Water 5.83 360 1000 Soil 34 720 1000 Sediment 59.9 3.24e+003 0 Persistence Time: 891 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight